MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02672711

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(N1C(CCCC1C)C)c1ccncc1

InChI:

InChI=1/C13H18N2O/c1-10-4-3-5-11(2)15(10)13(16)12-6-8-14-9-7-12/h6-11H,3-5H2,1-2H3/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.62 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -1.57545	SlogP: 2.4847	Reactive groups: 0

Topological Properties
Globularity: 0.181233	Sterimol/B1: 2.09866	Sterimol/B2: 3.50799	Sterimol/B3: 3.75319
Sterimol/B4: 6.72207	Sterimol/L: 11.694

Surface and Volume Properties
Accessible surface: 419.612	Positive charged surface: 319.546	Negative charged surface: 100.066	Volume: 220.875
Hydrophobic surface: 357.618	Hydrophilic surface: 61.994

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.